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| CAS No.: | 15099-85-1 |
|---|---|
| Name: | Benzenebutanoic acid, b-amino- |
| Article Data: | 17 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C10H13NO2 |
| Molecular Weight: | 179.219 |
| Synonyms: | 3-Amino-4-phenylbutanoicacid;3-Benzyl-b-alanine;NSC 127002;NSC 127018; |
| EINECS: | 200-568-1 |
| Density: | 1.164 g/cm3 |
| Melting Point: | 270-275 °C (dec.)(lit.) |
| Boiling Point: | 329.5 °C at 760 mmHg |
| Flash Point: | 153.1 °C |
| Solubility: | H2O: 0.1 M at 20 °C, clear, colorless |
| Appearance: | white crystalline powder |
| Hazard Symbols: | N/A |
| Risk Codes: | R36/37/38 |
| Safety: | 22-24/25 |
| Transport Information: | N/A |
| PSA: | 63.32000 |
| LogP: | 1.73140 |
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This chemical is called 3-Amino-4-phenylbutyric acid, and it can also be named as benzenebutanoic acid, β-amino-. With the molecular formula of C10H13NO2, its molecular weight is 179.22. The CAS registry number of this chemical is 15099-85-1. Additionally, this chemical should be sealed in the cool and dry plcace.
Other characteristics of the 3-Amino-4-phenylbutyric acid can be summarised as followings: (1)ACD/LogP: 1.33; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 29.54 Å2; (11)Index of Refraction: 1.564; (12)Molar Refractivity: 50.12 cm3; (13)Molar Volume: 153.9 cm3; (14)Polarizability: 19.87×10-24cm3; (15)Surface Tension: 51.1 dyne/cm; (16)Density: 1.164 g/cm3; (17)Flash Point: 153.1 °C; (18)Enthalpy of Vaporization: 60.38 kJ/mol; (19)Boiling Point: 329.5 °C at 760 mmHg; (20)Vapour Pressure: 7.09E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)CC(N)Cc1ccccc1
2.InChI: InChI=1/C10H13NO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)
3.InChIKey: OFVBLKINTLPEGH-UHFFFAOYAC
